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中文摘要：
298．15K时运用原子-键电负性均衡融合进分子力场（ABEEM／MM）对CoCl3水溶液进行了分子动力学模拟．结果表明，ABEEM／MM力场模型可以获得体系的动态电荷，充分考虑了体系中存在的极化现象，从而及时地调节改变的静电场，真实地模拟了溶液的微观结构；并且CoCl3溶液中钴离子更倾向于和氯离子配位，而使钴离子与水分子的配位能力降低．
英文摘要：
Molecular dynamics simulation studies on CoCl3 in aqueous solution have been performed based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics （ABEEM/MM）. Some important properties were discussed. The results show that ABEEM/MM fluctuating charge model can well describe the structural properties of CoCl3 aqueous solution and Co^3＋ are tend to coordinate with the counterion ion Cl^-.
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